skmatter 0.1.4

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities.

scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities.

Installation

pip install skmatter 

You can then import skmatter in your code!

Developing the package

Start by installing the development dependencies:

pip install tox black flake8

Then this package itself

git clone https://github.com/lab-cosmo/scikit-matter
cd scikit-matter
pip install -e .

This install the package in development mode, making is importable globally and allowing you to edit the code and directly use the updated version.

Running the tests

cd <scikit-matter PATH>
# run unit tests
tox
# run the code formatter
black --check .
# run the linter
flake8

You may want to setup your editor to automatically apply the black code formatter when saving your files, there are plugins to do this with all major editors.

License and developers

This project is distributed under the BSD-3-Clauses license. By contributing to it you agree to distribute your changes under the same license.